(4S,7S)-7-(3,4-dimethoxyphenyl)-N-(2-methoxyphenyl)-2-methyl-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide

C33H34N2O5 — CID 94850710

About (4S,7S)-7-(3,4-dimethoxyphenyl)-N-(2-methoxyphenyl)-2-methyl-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide

(4S,7S)-7-(3,4-dimethoxyphenyl)-N-(2-methoxyphenyl)-2-methyl-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide (PubChem CID 94850710) has the molecular formula C33H34N2O5 and a molecular weight of 538.64 g/mol. Its IUPAC name is (4S,7S)-7-(3,4-dimethoxyphenyl)-N-(2-methoxyphenyl)-2-methyl-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide.

Molecular Properties

• Compound Name: (4S,7S)-7-(3,4-dimethoxyphenyl)-N-(2-methoxyphenyl)-2-methyl-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
• PubChem CID: 94850710
• Molecular Formula: C33H34N2O5
• Molecular Weight: 538.64 g/mol
• Exact Mass: 538.25
• IUPAC Name: (4S,7S)-7-(3,4-dimethoxyphenyl)-N-(2-methoxyphenyl)-2-methyl-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
• SMILES: COc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccc(C)cc1
• InChI: InChI=1S/C33H34N2O5/c1-19-10-12-21(13-11-19)31-30(33(37)35-24-8-6-7-9-27(24)38-3)20(2)34-25-16-23(17-26(36)32(25)31)22-14-15-28(39-4)29(18-22)40-5/h6-15,18,23,31,34H,16-17H2,1-5H3,(H,35,37)/t23-,31+/m0/s1
• InChIKey: YFPDYFHTYVTSCG-GTYOFVGBSA-N
• XLogP: 6.02
• TPSA: 85.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.64
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (4S,7S)-7-(3,4-dimethoxyphenyl)-N-(2-methoxyphenyl)-2-methyl-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide?

The IUPAC name of (4S,7S)-7-(3,4-dimethoxyphenyl)-N-(2-methoxyphenyl)-2-methyl-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide (CID 94850710) is (4S,7S)-7-(3,4-dimethoxyphenyl)-N-(2-methoxyphenyl)-2-methyl-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide.

What is the SMILES notation for (4S,7S)-7-(3,4-dimethoxyphenyl)-N-(2-methoxyphenyl)-2-methyl-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide?

The canonical SMILES for (4S,7S)-7-(3,4-dimethoxyphenyl)-N-(2-methoxyphenyl)-2-methyl-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide is COc1ccccc1NC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)c(OC)c3)C2)[C@@H]1c1ccc(C)cc1.

What is the InChIKey of (4S,7S)-7-(3,4-dimethoxyphenyl)-N-(2-methoxyphenyl)-2-methyl-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide?

The InChIKey is YFPDYFHTYVTSCG-GTYOFVGBSA-N. The full InChI is InChI=1S/C33H34N2O5/c1-19-10-12-21(13-11-19)31-30(33(37)35-24-8-6-7-9-27(24)38-3)20(2)34-25-16-23(17-26(36)32(25)31)22-14-15-28(39-4)29(18-22)40-5/h6-15,18,23,31,34H,16-17H2,1-5H3,(H,35,37)/t23-,31+/m0/s1.

What are the key properties of (4S,7S)-7-(3,4-dimethoxyphenyl)-N-(2-methoxyphenyl)-2-methyl-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide?

(4S,7S)-7-(3,4-dimethoxyphenyl)-N-(2-methoxyphenyl)-2-methyl-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide has a molecular weight of 538.64 g/mol, XLogP of 6.02, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,7S)-7-(3,4-dimethoxyphenyl)-N-(2-methoxyphenyl)-2-methyl-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxamide is sourced from PubChem (CID 94850710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).